1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

C41H40FN9O4 — CID 146411148

IUPAC1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCC1CC[C@H](N2C(=O)c3ccc(NC(=O)C4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H40FN9O4/c1-24-10-13-33(39(53)44-24)50-40(54)29-12-11-28(22-30(29)41(50)55)45-38(52)25-16-19-48(20-17-25)36-9-3-7-31(46-36)34-23-43-35-14-15-37(47-51(34)35)49-18-4-8-32(49)26-5-2-6-27(42)21-26/h2-3,5-7,9,11-12,14-15,21-25,32-33H,4,8,10,13,16-20H2,1H3,(H,44,53)(H,45,52)/t24?,32-,33+/m1/s1
InChIKeyGUFHKOAJPQUONG-CXIYRKSASA-N
MW741.83 g/mol
LogP5.39
Rot. Bonds7

About 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (PubChem CID 146411148) has the molecular formula C41H40FN9O4 and a molecular weight of 741.83 g/mol. Its IUPAC name is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
PubChem CID146411148
Molecular FormulaC41H40FN9O4
Molecular Weight741.83 g/mol
Exact Mass741.32
IUPAC Name1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide
SMILESCC1CC[C@H](N2C(=O)c3ccc(NC(=O)C4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H40FN9O4/c1-24-10-13-33(39(53)44-24)50-40(54)29-12-11-28(22-30(29)41(50)55)45-38(52)25-16-19-48(20-17-25)36-9-3-7-31(46-36)34-23-43-35-14-15-37(47-51(34)35)49-18-4-8-32(49)26-5-2-6-27(42)21-26/h2-3,5-7,9,11-12,14-15,21-25,32-33H,4,8,10,13,16-20H2,1H3,(H,44,53)(H,45,52)/t24?,32-,33+/m1/s1
InChIKeyGUFHKOAJPQUONG-CXIYRKSASA-N
XLogP5.39
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.83
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide (CID 146411148) is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is CC1CC[C@H](N2C(=O)c3ccc(NC(=O)C4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
The InChIKey is GUFHKOAJPQUONG-CXIYRKSASA-N. The full InChI is InChI=1S/C41H40FN9O4/c1-24-10-13-33(39(53)44-24)50-40(54)29-12-11-28(22-30(29)41(50)55)45-38(52)25-16-19-48(20-17-25)36-9-3-7-31(46-36)34-23-43-35-14-15-37(47-51(34)35)49-18-4-8-32(49)26-5-2-6-27(42)21-26/h2-3,5-7,9,11-12,14-15,21-25,32-33H,4,8,10,13,16-20H2,1H3,(H,44,53)(H,45,52)/t24?,32-,33+/m1/s1.
What are the key properties of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide?
1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide has a molecular weight of 741.83 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-N-[2-[(3S)-6-methyl-2-oxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 146411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).